N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide

C47H55N4O2P — CID 139329091

IUPACN-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide
SMILESCCCCP(CCCC)(CCCC)=C(C#N)C(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N(C=O)Cc1ccccc1
InChIInChI=1S/C47H55N4O2P/c1-4-7-30-54(31-8-5-2,32-9-6-3)45(34-48)46(53)44(50(38-52)35-39-22-14-10-15-23-39)33-43-36-51(37-49-43)47(40-24-16-11-17-25-40,41-26-18-12-19-27-41)42-28-20-13-21-29-42/h10-29,36-38,44H,4-9,30-33,35H2,1-3H3
InChIKeyMRUMAGHAODKUBW-UHFFFAOYSA-N
MW738.96 g/mol
LogP9.98
Rot. Bonds21

About N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide

N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide (PubChem CID 139329091) has the molecular formula C47H55N4O2P and a molecular weight of 738.96 g/mol. Its IUPAC name is N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide.

Molecular Properties

Compound NameN-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide
PubChem CID139329091
Molecular FormulaC47H55N4O2P
Molecular Weight738.96 g/mol
Exact Mass738.41
IUPAC NameN-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide
SMILESCCCCP(CCCC)(CCCC)=C(C#N)C(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N(C=O)Cc1ccccc1
InChIInChI=1S/C47H55N4O2P/c1-4-7-30-54(31-8-5-2,32-9-6-3)45(34-48)46(53)44(50(38-52)35-39-22-14-10-15-23-39)33-43-36-51(37-49-43)47(40-24-16-11-17-25-40,41-26-18-12-19-27-41)42-28-20-13-21-29-42/h10-29,36-38,44H,4-9,30-33,35H2,1-3H3
InChIKeyMRUMAGHAODKUBW-UHFFFAOYSA-N
XLogP9.98
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[benzyl(formyl)amino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 134349602
3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
CID 134349199
1-(1-tritylimidazol-4-yl)propan-2-ol
CID 139755618
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol
CID 101389166
2-[[2-[benzyl(2H-tetrazol-5-ylmethyl)amino]acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67420136
2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 10843499
4-(2,2-dimethylbut-3-enyl)-1-tritylimidazole
CID 59140430
3-(1-tritylimidazol-4-yl)propanoate
CID 7408441
4-(diethoxyphosphorylmethyl)-1-tritylimidazole
CID 2763175
4-ethyl-1-[(4-methylphenyl)-diphenylmethyl]imidazole
CID 156574711

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
The IUPAC name of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide (CID 139329091) is N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide.
What is the SMILES notation for N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
The canonical SMILES for N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide is CCCCP(CCCC)(CCCC)=C(C#N)C(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N(C=O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
The InChIKey is MRUMAGHAODKUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N4O2P/c1-4-7-30-54(31-8-5-2,32-9-6-3)45(34-48)46(53)44(50(38-52)35-39-22-14-10-15-23-39)33-43-36-51(37-49-43)47(40-24-16-11-17-25-40,41-26-18-12-19-27-41)42-28-20-13-21-29-42/h10-29,36-38,44H,4-9,30-33,35H2,1-3H3.
What are the key properties of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide has a molecular weight of 738.96 g/mol, XLogP of 9.98, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide is sourced from PubChem (CID 139329091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).